2-chloro-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C19H24ClIN4O2 — CID 111005736

IUPAC2-chloro-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1ccccc1Cl)NCCOc1ccccc1.I
InChIInChI=1S/C19H23ClN4O2.HI/c1-21-19(24-13-14-26-15-7-3-2-4-8-15)23-12-11-22-18(25)16-9-5-6-10-17(16)20;/h2-10H,11-14H2,1H3,(H,22,25)(H2,21,23,24);1H
InChIKeyJQMVYZSTVFRZMX-UHFFFAOYSA-N
MW502.78 g/mol
LogP2.93
Rot. Bonds8

About 2-chloro-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide

2-chloro-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111005736) has the molecular formula C19H24ClIN4O2 and a molecular weight of 502.78 g/mol. Its IUPAC name is 2-chloro-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name2-chloro-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111005736
Molecular FormulaC19H24ClIN4O2
Molecular Weight502.78 g/mol
Exact Mass502.06
IUPAC Name2-chloro-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1ccccc1Cl)NCCOc1ccccc1.I
InChIInChI=1S/C19H23ClN4O2.HI/c1-21-19(24-13-14-26-15-7-3-2-4-8-15)23-12-11-22-18(25)16-9-5-6-10-17(16)20;/h2-10H,11-14H2,1H3,(H,22,25)(H2,21,23,24);1H
InChIKeyJQMVYZSTVFRZMX-UHFFFAOYSA-N
XLogP2.93
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.78
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111417417
2-chloro-N-[2-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111409987
2-chloro-N-[2-oxo-2-(2-phenoxyethylamino)ethyl]benzamide
CID 26676807
3-methoxy-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111005192
2-chloro-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 110981620
N-[2-(4-tert-butylphenoxy)ethyl]-2-chlorobenzamide
CID 27861720
N-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111276599
tert-butyl N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111006689
2-chloro-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111652197
2-chloro-N-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]benzamide;hydroiodide
CID 111277122
2-chloro-N-[2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111871989
2-chloro-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111342219

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 2-chloro-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111005736) is 2-chloro-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 2-chloro-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 2-chloro-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(/NCCNC(=O)c1ccccc1Cl)NCCOc1ccccc1.I.
What is the InChIKey of 2-chloro-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is JQMVYZSTVFRZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2.HI/c1-21-19(24-13-14-26-15-7-3-2-4-8-15)23-12-11-22-18(25)16-9-5-6-10-17(16)20;/h2-10H,11-14H2,1H3,(H,22,25)(H2,21,23,24);1H.
What are the key properties of 2-chloro-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
2-chloro-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 502.78 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111005736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).